About us

We are part of the Faculty of Chemistry at the University of Vienna. Our research lies at the interface of Computational Chemistry and Biological Chemistry, with a particular focus on describing the structure, dynamics, and energetics of biopolymers in complex environments. By employing advanced molecular dynamics simulations, we investigate how biomolecular function emerges from microscopic interactions across a wide range of solvent conditions. Beyond aqueous systems, we explore solvation phenomena in ionic liquids and related unconventional media including metal-organic frameworks.

We cover the full range of methods in theoretical chemistry: From quantum-mechanical calculations, (polarizable and reactive) molecular dynamics simulations to modern machine-learning approaches.
In a recent Nature publication, we demonstrated that partial charges derived from experimental electron diffraction exhibit nice agreement with a variety of quantum-mechanical methods based on the electron density. We also maintain internationally recognized expertise in computational spectroscopy over a broad range in frequency, covering techniques from NMR and dielectric spectroscopy to terahertz, solvation-dynamics, and infrared spectroscopy.

We are leading contributors to the development of free-energy methodologies and continue to advance new algorithms for accurate and efficient thermodynamic predictions. Our recent work, published in J. Phys. Chem. Lett., integrates machine-learning potentials with free-energy estimation techniques.

Furthermore, our group actively participates in the ongoing development of the molecular dynamics package CHARMM, with a focus on highly parallelized algorithms optimized for modern CPU and GPU architectures. In addition to local computing facilities, we utilize the Vienna Scientific Cluster (VSC) to support large-scale simulation projects.